Structure of PDB 3hf5 Chain C Binding Site BS01

Receptor Information
>3hf5 Chain C (length=110) Species: 395598 (Pseudomonas reinekei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGRMIRILYLLVKPESMSHEQFRKECVVHFQMSAGMPGLHKYEVRLVAGN
PTDTHVPYLDVGRIDAIGECWFASEEQYQVYMESDIRKAWFEHGKYFIGQ
LKPFVTEELV
Ligand information
Ligand ID3ML
InChIInChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyGXEVIPDDAUJTCF-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(=O)O[C@H]1CC(=O)O
OpenEye OEToolkits 1.5.0CC1=CC(=O)OC1CC(=O)O
CACTVS 3.341CC1=CC(=O)O[CH]1CC(O)=O
CACTVS 3.341CC1=CC(=O)O[C@H]1CC(O)=O
ACDLabs 10.04O=C1OC(C(=C1)C)CC(=O)O
FormulaC7 H8 O4
Name[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
3-methylmuconolactone
ChEMBL
DrugBank
ZINCZINC000000902084
PDB chain3hf5 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hf5 Crystal structure and catalytic mechanism of 4-methylmuconolactone methylisomerase
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y6 H26 Y39 F88
Binding residue
(residue number reindexed from 1)		Y9 H29 Y42 F91
Annotation score5
Enzymatic activity
Enzyme Commision number 5.4.99.14: 4-carboxymethyl-4-methylbutenolide mutase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:3hf5, PDBe:3hf5, PDBj:3hf5
PDBsum3hf5
PubMed19801657
UniProtC5MR76

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